| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc(cc1)Sc2ccccc2NC(=O)CCSCC3=NC(=O)C4=C5CCC[C@H]5SC4=N3 |
| Molar mass | 493.09524 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.25669 |
| Number of basis functions | 553 |
| Zero Point Vibrational Energy | 0.468659 |
| InChI | InChI=1/C25H23N3O2S3/c29-22(26-18-10-4-5-11-20(18)32-16-7-2-1-3-8-16)13-14-31-15-21-27-24(30)23-17-9-6-12-19(17)33-25(23)28-21/h1-5,7-8,10-11,19H,6,9,12-15H2,(H,26,29)/t19-/m1/s1/f/h26H |
| Number of occupied orbitals | 129 |
| Energy at 0K | -2465.258146 |
| Input SMILES | O=C(Nc1ccccc1Sc1ccccc1)CCSCC1=NC(=O)C2=C3[C@H](SC2=N1)CCC3 |
| Number of orbitals | 553 |
| Number of virtual orbitals | 424 |
| Standard InChI | InChI=1S/C25H23N3O2S3/c29-22(26-18-10-4-5-11-20(18)32-16-7-2-1-3-8-16)13-14-31-15-21-27-24(30)23-17-9-6-12-19(17)33-25(23)28-21/h1-5,7-8,10-11,19H,6,9,12-15H2,(H,26,29)/t19-/m1/s1 |
| Total Energy | -2465.229687 |
| Entropy | 3.263022D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2465.228743 |
| Standard InChI Key | InChIKey=LHAJAHJNGRIBCC-LJQANCHMSA-N |
| Final Isomeric SMILES | O=C(CCSCC1=NC(=O)C2=C3CCC[C@H]3SC2=N1)N[C]4[CH][CH][CH][CH][C]4S[C]5[CH][CH][CH][CH][CH]5 |
| SMILES | O=C(N[C]1[CH][CH][CH][CH][C]1S[C]1[CH][CH][CH][CH][CH]1)CCSCC1=NC(=O)C2=C3[C@H](SC2=N1)CCC3 |
| Gibbs energy | -2465.32603 |
| Thermal correction to Energy | 0.497118 |
| Thermal correction to Enthalpy | 0.498062 |
| Thermal correction to Gibbs energy | 0.400774 |
