| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCc1cccc2c1NC(=O)[C@]23[C@H]4[C@@H]([C@@H](N3)CC(=O)N)C(=O)N(C4=O)CCc5ccccc5 |
| Molar mass | 446.19541 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.59413 |
| Number of basis functions | 547 |
| Zero Point Vibrational Energy | 0.518401 |
| InChI | InChI=1/C25H26N4O4/c1-2-15-9-6-10-16-21(15)27-24(33)25(16)20-19(17(28-25)13-18(26)30)22(31)29(23(20)32)12-11-14-7-4-3-5-8-14/h3-10,17,19-20,28H,2,11-13H2,1H3,(H2,26,30)(H,27,33)/t17-,19+,20-,25+/m0/s1/f/h27H,26H2 |
| Number of occupied orbitals | 118 |
| Energy at 0K | -1478.686148 |
| Input SMILES | CCc1cccc2c1NC(=O)[C@]12N[C@H]([C@@H]2[C@H]1C(=O)N(C2=O)CCc1ccccc1)CC(=O)N |
| Number of orbitals | 547 |
| Number of virtual orbitals | 429 |
| Standard InChI | InChI=1S/C25H26N4O4/c1-2-15-9-6-10-16-21(15)27-24(33)25(16)20-19(17(28-25)13-18(26)30)22(31)29(23(20)32)12-11-14-7-4-3-5-8-14/h3-10,17,19-20,28H,2,11-13H2,1H3,(H2,26,30)(H,27,33)/t17-,19+,20-,25+/m0/s1 |
| Total Energy | -1478.658325 |
| Entropy | 3.100587D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1478.657381 |
| Standard InChI Key | InChIKey=XJBNWBJVVISKKM-XVIHEJCXSA-N |
| Final Isomeric SMILES | CC[C]1[CH][CH][CH][C]2[C]1NC(=O)[C@@]23N[C@@H](CC(N)=O)[C@@H]4[C@H]3C(=O)N(CC[C]5[CH][CH][CH][CH][CH]5)C4=O |
| SMILES | CC[C]1[CH][CH][CH][C]2[C]1NC(=O)[C@]12N[C@H]([C@@H]2[C@H]1C(=O)N(C2=O)CC[C]1[CH][CH][CH][CH][CH]1)CC(=O)N |
| Gibbs energy | -1478.749825 |
| Thermal correction to Energy | 0.546224 |
| Thermal correction to Enthalpy | 0.547168 |
| Thermal correction to Gibbs energy | 0.454724 |
