| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC(=O)N[C@H]1c2cc(c[nH+]c2N([C@@H]1C(=O)OC)CCc3c[nH]c4c3cccc4)NC[C@@H]5CCC=CC5 |
| Molar mass | 488.26617 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 8.72254 |
| Number of basis functions | 608 |
| Zero Point Vibrational Energy | 0.637038 |
| InChI | InChI=1/C28H34N5O3/c1-18(34)32-25-23-14-21(29-15-19-8-4-3-5-9-19)17-31-27(23)33(26(25)28(35)36-2)13-12-20-16-30-24-11-7-6-10-22(20)24/h3-4,6-7,10-11,14,16-17,19,25-26,29-31H,5,8-9,12-13,15H2,1-2H3,(H,32,34)/t19-,25-,26-/m0/s1/f/h32H |
| Number of occupied orbitals | 130 |
| Energy at 0K | -1576.149782 |
| Input SMILES | COC(=O)[C@H]1N(CCc2c[nH]c3c2cccc3)c2c([C@@H]1NC(=O)C)cc(c[nH+]2)NC[C@@H]1CCC=CC1 |
| Number of orbitals | 608 |
| Number of virtual orbitals | 478 |
| Standard InChI | InChI=1S/C28H34N5O3/c1-18(34)32-25-23-14-21(29-15-19-8-4-3-5-9-19)17-31-27(23)33(26(25)28(35)36-2)13-12-20-16-30-24-11-7-6-10-22(20)24/h3-4,6-7,10-11,14,16-17,19,25-26,29-31H,5,8-9,12-13,15H2,1-2H3,(H,32,34)/t19-,25-,26-/m0/s1 |
| Total Energy | -1576.117343 |
| Entropy | 3.472313D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1576.116399 |
| Standard InChI Key | InChIKey=XSLWJIVBYXNJHP-CNVLFFCLSA-N |
| Final Isomeric SMILES | COC(=O)[C@@H]1[C@@H](NC(C)=O)C2=CC(=CN[C]2N1CCC3=CN[C]4[CH][CH][CH][CH][C]34)NC[C@@H]5CCC=CC5 |
| SMILES | COC(=O)[C@@H]1[C@@H](NC(=O)C)[C]2[C]([N]1CC[C]1=CN[C]3[C]1[CH][CH][CH][CH]3)[NH]C=[C]([CH]=2)NC[C@@H]1CCC=CC1 |
| Gibbs energy | -1576.219926 |
| Thermal correction to Energy | 0.669477 |
| Thermal correction to Enthalpy | 0.670421 |
| Thermal correction to Gibbs energy | 0.566893 |
