| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCOc1ccc(cc1)NC(=O)NCCSc2[nH]c(c(n2)c3ccccc3)c4ccc(cc4)N(C)C |
| Molar mass | 501.21985 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.31684 |
| Number of basis functions | 606 |
| Zero Point Vibrational Energy | 0.591875 |
| InChI | InChI=1/C28H33N5O2S/c1-4-35-24-16-12-22(13-17-24)30-27(34)29-18-19-36-28-31-25(20-8-6-5-7-9-20)26(32-28)21-10-14-23(15-11-21)33(2)3/h5-17,28,31-32H,4,18-19H2,1-3H3,(H2,29,30,34)/t28-/m1/s1/f/h29-30H |
| Number of occupied orbitals | 133 |
| Energy at 0K | -1897.271299 |
| Input SMILES | CCOc1ccc(cc1)NC(=O)NCCSc1[nH]c(c(n1)c1ccccc1)c1ccc(cc1)N(C)C |
| Number of orbitals | 606 |
| Number of virtual orbitals | 473 |
| Standard InChI | InChI=1S/C28H33N5O2S/c1-4-35-24-16-12-22(13-17-24)30-27(34)29-18-19-36-28-31-25(20-8-6-5-7-9-20)26(32-28)21-10-14-23(15-11-21)33(2)3/h5-17,28,31-32H,4,18-19H2,1-3H3,(H2,29,30,34)/t28-/m1/s1 |
| Total Energy | -1897.238425 |
| Entropy | 3.599732D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1897.237481 |
| Standard InChI Key | InChIKey=SNNKQJFSIGPYQW-MUUNZHRXSA-N |
| Final Isomeric SMILES | CCOc1ccc(NC(=O)NCCS[C@@H]2NC(=C(N2)c3ccc(cc3)N(C)C)c4ccccc4)cc1 |
| SMILES | CCOc1ccc(cc1)NC(=O)NCCS[C@H]1NC(=C(N1)c1ccccc1)c1ccc(cc1)N(C)C |
| Gibbs energy | -1897.344807 |
| Thermal correction to Energy | 0.624749 |
| Thermal correction to Enthalpy | 0.625693 |
| Thermal correction to Gibbs energy | 0.518367 |
