| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCCCOc1cccc(c1)C(=O)NC(=S)NNC(=O)[C@@H]2CC(=O)N(C2)Cc3ccco3 |
| Molar mass | 458.16239 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.93018 |
| Number of basis functions | 536 |
| Zero Point Vibrational Energy | 0.50492 |
| InChI | InChI=1/C22H26N4O5S/c1-2-3-9-30-17-7-4-6-15(11-17)20(28)23-22(32)25-24-21(29)16-12-19(27)26(13-16)14-18-8-5-10-31-18/h4-8,10-11,16H,2-3,9,12-14H2,1H3,(H,24,29)(H2,23,25,28,32)/t16-/m1/s1/f/h23-25H |
| Number of occupied orbitals | 121 |
| Energy at 0K | -1837.347773 |
| Input SMILES | CCCCOc1cccc(c1)C(=O)NC(=S)NNC(=O)[C@@H]1CC(=O)N(C1)Cc1ccco1 |
| Number of orbitals | 536 |
| Number of virtual orbitals | 415 |
| Standard InChI | InChI=1S/C22H26N4O5S/c1-2-3-9-30-17-7-4-6-15(11-17)20(28)23-22(32)25-24-21(29)16-12-19(27)26(13-16)14-18-8-5-10-31-18/h4-8,10-11,16H,2-3,9,12-14H2,1H3,(H,24,29)(H2,23,25,28,32)/t16-/m1/s1 |
| Total Energy | -1837.318125 |
| Entropy | 3.391280D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1837.317181 |
| Standard InChI Key | InChIKey=QAXLOTRCMNTUIX-MRXNPFEDSA-N |
| Final Isomeric SMILES | CCCCO[C]1[CH][CH][CH][C]([CH]1)C(=O)NC(=S)NNC(=O)[C@H]2CN(Cc3occc3)C(=O)C2 |
| SMILES | CCCCO[C]1[CH][CH][CH][C]([CH]1)C(=O)NC(=S)NNC(=O)[C@@H]1CC(=O)N(C1)CC1=[CH][CH]=CO1 |
| Gibbs energy | -1837.418292 |
| Thermal correction to Energy | 0.534568 |
| Thermal correction to Enthalpy | 0.535512 |
| Thermal correction to Gibbs energy | 0.434401 |
