| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CN1C(=O)[C@H]2[C@@H](N=C1SCC(=O)N(c3ccccc3)c4ccccc4)SC5=C2CCc6c5cccc6 |
| Molar mass | 511.13882 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.64773 |
| Number of basis functions | 598 |
| Zero Point Vibrational Energy | 0.517782 |
| InChI | InChI=1/C29H25N3O2S2/c1-31-28(34)25-23-17-16-19-10-8-9-15-22(19)26(23)36-27(25)30-29(31)35-18-24(33)32(20-11-4-2-5-12-20)21-13-6-3-7-14-21/h2-15,25,27H,16-18H2,1H3/t25-,27+/m1/s1 |
| Number of occupied orbitals | 134 |
| Energy at 0K | -2220.340256 |
| Input SMILES | O=C(N(c1ccccc1)c1ccccc1)CSC1=N[C@H]2SC3=C([C@H]2C(=O)N1C)CCc1c3cccc1 |
| Number of orbitals | 598 |
| Number of virtual orbitals | 464 |
| Standard InChI | InChI=1S/C29H25N3O2S2/c1-31-28(34)25-23-17-16-19-10-8-9-15-22(19)26(23)36-27(25)30-29(31)35-18-24(33)32(20-11-4-2-5-12-20)21-13-6-3-7-14-21/h2-15,25,27H,16-18H2,1H3/t25-,27+/m1/s1 |
| Total Energy | -2220.31134 |
| Entropy | 3.193426D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2220.310395 |
| Standard InChI Key | InChIKey=STEFIXKEBYDRGV-VPUSJEBWSA-N |
| Final Isomeric SMILES | CN1C(=O)[C@H]2[C@H](SC3=C2CC[C]4[CH][CH][CH][CH][C]34)N=C1SCC(=O)N([C]5[CH][CH][CH][CH][CH]5)[C]6[CH][CH][CH][CH][CH]6 |
| SMILES | O=C1N(C)C(=N[C@@H]2[C@H]1C1=C(S2)[C]2[C]([CH][CH][CH][CH]2)CC1)SCC(=O)N([C]1[CH][CH][CH][CH][CH]1)[C]1[CH][CH][CH][CH][CH]1 |
| Gibbs energy | -2220.405607 |
| Thermal correction to Energy | 0.546698 |
| Thermal correction to Enthalpy | 0.547642 |
| Thermal correction to Gibbs energy | 0.45243 |
