| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCn1c(c2ccc(cc2nc1=S)C(=O)Nc3ccccc3CC(=O)NC)[O-] |
| Molar mass | 395.11779 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 8.56009 |
| Number of basis functions | 462 |
| Zero Point Vibrational Energy | 0.395096 |
| InChI | InChI=1/C20H20N4O3S/c1-3-24-19(27)14-9-8-13(10-16(14)23-20(24)28)18(26)22-15-7-5-4-6-12(15)11-17(25)21-2/h4-10H,3,11H2,1-2H3,(H,21,25)(H,22,26)(H,23,28)/f/h21-22,28H |
| Number of occupied orbitals | 104 |
| Energy at 0K | -1608.064509 |
| Input SMILES | CNC(=O)Cc1ccccc1NC(=O)c1ccc2c(c1)nc(=S)n(c2[O-])CC |
| Number of orbitals | 462 |
| Number of virtual orbitals | 358 |
| Standard InChI | InChI=1S/C20H20N4O3S/c1-3-24-19(27)14-9-8-13(10-16(14)23-20(24)28)18(26)22-15-7-5-4-6-12(15)11-17(25)21-2/h4-10H,3,11H2,1-2H3,(H,21,25)(H,22,26)(H,23,28) |
| Total Energy | -1608.040386 |
| Entropy | 2.795774D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1608.039442 |
| Standard InChI Key | InChIKey=XOINHXNPMHTAFW-UHFFFAOYSA-N |
| Final Isomeric SMILES | CCN1[C](S)[N][C]2[CH][C]([CH][CH][C]2C1=O)C(=O)N[C]3[CH][CH][CH][CH][C]3CC(=O)NC |
| SMILES | CCN1[C](S)[N][C]2[C]([CH][CH][C]([CH]2)C(=O)N[C]2[CH][CH][CH][CH][C]2CC(=O)NC)C1=O |
| Gibbs energy | -1608.122798 |
| Thermal correction to Energy | 0.419219 |
| Thermal correction to Enthalpy | 0.420163 |
| Thermal correction to Gibbs energy | 0.336808 |
