| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1nc2c(n1[C@H]3CCS(=O)(=O)C3)cc(nc2C(=O)NC[C@@H]4CCCO4)c5ccccc5 |
| Molar mass | 454.16748 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.23385 |
| Number of basis functions | 536 |
| Zero Point Vibrational Energy | 0.508983 |
| InChI | InChI=1/C23H26N4O4S/c1-15-25-21-20(27(15)17-9-11-32(29,30)14-17)12-19(16-6-3-2-4-7-16)26-22(21)23(28)24-13-18-8-5-10-31-18/h2-4,6-7,12,17-18H,5,8-11,13-14H2,1H3,(H,24,28)/t17-,18-/m0/s1/f/h24H |
| Number of occupied orbitals | 120 |
| Energy at 0K | -1800.327166 |
| Input SMILES | O=C(c1nc(cc2c1nc(n2[C@H]1CCS(=O)(=O)C1)C)c1ccccc1)NC[C@@H]1CCCO1 |
| Number of orbitals | 536 |
| Number of virtual orbitals | 416 |
| Standard InChI | InChI=1S/C23H26N4O4S/c1-15-25-21-20(27(15)17-9-11-32(29,30)14-17)12-19(16-6-3-2-4-7-16)26-22(21)23(28)24-13-18-8-5-10-31-18/h2-4,6-7,12,17-18H,5,8-11,13-14H2,1H3,(H,24,28)/t17-,18-/m0/s1 |
| Total Energy | -1800.300363 |
| Entropy | 3.021566D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1800.299418 |
| Standard InChI Key | InChIKey=ZGINWMHDOXTSQM-ROUUACIJSA-N |
| Final Isomeric SMILES | CC1=N[C]2[C]([CH][C]([N][C]2C(=O)NC[C@@H]3CCCO3)[C]4[CH][CH][CH][CH][CH]4)N1[C@H]5CC[S]([O])(=O)C5 |
| SMILES | CC1=[N][C]2[C]([CH][C]([N][C]2C(=O)NC[C@@H]2CCCO2)[C]2[CH][CH][CH][CH][CH]2)N1[C@H]1CC[S@@](=O)([O])C1 |
| Gibbs energy | -1800.389506 |
| Thermal correction to Energy | 0.535786 |
| Thermal correction to Enthalpy | 0.53673 |
| Thermal correction to Gibbs energy | 0.446643 |
