| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC(C)Cn1c(c(c(=O)[nH]c1=O)N(CC(C)C)C(=O)C[NH+]2CCC[C@@H]2c3ccc4c(c3)OCCO4)N |
| Molar mass | 500.28729 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.85808 |
| Number of basis functions | 616 |
| Zero Point Vibrational Energy | 0.685986 |
| InChI | InChI=1/C26H38N5O5/c1-16(2)13-30(23-24(27)31(14-17(3)4)26(34)28-25(23)33)22(32)15-29-9-5-6-19(29)18-7-8-20-21(12-18)36-11-10-35-20/h7-8,12,16-17,19,29H,5-6,9-11,13-15,27H2,1-4H3,(H,28,33,34)/t19-/m1/s1/f/h28H |
| Number of occupied orbitals | 134 |
| Energy at 0K | -1652.442173 |
| Input SMILES | CC(CN(c1c(=O)[nH]c(=O)n(c1N)CC(C)C)C(=O)C[NH+]1CCC[C@@H]1c1ccc2c(c1)OCCO2)C |
| Number of orbitals | 616 |
| Number of virtual orbitals | 482 |
| Standard InChI | InChI=1S/C26H38N5O5/c1-16(2)13-30(23-24(27)31(14-17(3)4)26(34)28-25(23)33)22(32)15-29-9-5-6-19(29)18-7-8-20-21(12-18)36-11-10-35-20/h7-8,12,16-17,19,29H,5-6,9-11,13-15,27H2,1-4H3,(H,28,33,34)/t19-/m1/s1 |
| Total Energy | -1652.408732 |
| Entropy | 3.510280D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1652.407788 |
| Standard InChI Key | InChIKey=HPQGRPDIPDLGMZ-LJQANCHMSA-N |
| Final Isomeric SMILES | CC(C)CN1[C](N)[C](N(CC(C)C)C(=O)C[NH]2CCC[C@@H]2[C]3[CH][CH][C]4OCCO[C]4[CH]3)C(=O)NC1=O |
| SMILES | CC(C[N]([C](=O)C[NH]1CCC[C@@H]1[C]1[CH][CH][C]2[C]([CH]1)OCCO2)[C]1[C](N)N(C(=O)NC1=O)CC(C)C)C |
| Gibbs energy | -1652.512447 |
| Thermal correction to Energy | 0.719427 |
| Thermal correction to Enthalpy | 0.720371 |
| Thermal correction to Gibbs energy | 0.615712 |
