| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CN1[C@@H](C(=C(NC1=O)[O-])C(=O)CSc2[nH]c(c(n2)c3cccs3)c4cccs4)N |
| Molar mass | 446.04153 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 8.87955 |
| Number of basis functions | 479 |
| Zero Point Vibrational Energy | 0.354929 |
| InChI | InChI=1/C18H16N5O3S3/c1-23-15(19)12(16(25)22-18(23)26)9(24)8-29-17-20-13(10-4-2-6-27-10)14(21-17)11-5-3-7-28-11/h2-7,15H,8,19H2,1H3,(H,20,21)(H,22,25,26)/t15-/m0/s1/f/h20,22H |
| Number of occupied orbitals | 116 |
| Energy at 0K | -2380.009899 |
| Input SMILES | CN1C(=O)NC(=C([C@H]1N)C(=O)CSc1[nH]c(c(n1)c1cccs1)c1cccs1)[O-] |
| Number of orbitals | 479 |
| Number of virtual orbitals | 363 |
| Standard InChI | InChI=1S/C18H16N5O3S3/c1-23-15(19)12(16(25)22-18(23)26)9(24)8-29-17-20-13(10-4-2-6-27-10)14(21-17)11-5-3-7-28-11/h2-7,15H,8,19H2,1H3,(H,20,21)(H,22,25,26)/t15-/m0/s1 |
| Total Energy | -2379.984262 |
| Entropy | 2.952943D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2379.983318 |
| Standard InChI Key | InChIKey=LTABDLBEBXSELM-HNNXBMFYSA-N |
| Final Isomeric SMILES | CN1[C@H](N)[C]([C]([O])CS[C]2[N]C(=C(N2)c3sccc3)c4sccc4)C(=O)NC1=O |
| SMILES | CN1C(=O)N[C]([C]([C]([O])CS[C]2[N][C](=C(N2)C2=[CH][CH]=CS2)C2=[CH][CH]=CS2)[C@H]1N)=O |
| Gibbs energy | -2380.07136 |
| Thermal correction to Energy | 0.380566 |
| Thermal correction to Enthalpy | 0.38151 |
| Thermal correction to Gibbs energy | 0.293468 |
