| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | COc1ccc(cc1)c2csc(n2)NC(=O)CSc3[nH]c(=O)c(c(n3)[O-])Cc4ccccc4 |
| Molar mass | 479.08477 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 8.236 |
| Number of basis functions | 541 |
| Zero Point Vibrational Energy | 0.418611 |
| InChI | InChI=1/C23H19N4O4S2/c1-31-16-9-7-15(8-10-16)18-12-32-22(24-18)25-19(28)13-33-23-26-20(29)17(21(30)27-23)11-14-5-3-2-4-6-14/h2-10,12H,11,13H2,1H3,(H,24,25,28)(H,26,27,29,30)/f/h25-26H |
| Number of occupied orbitals | 125 |
| Energy at 0K | -2193.960725 |
| Input SMILES | COc1ccc(cc1)c1csc(n1)NC(=O)CSc1nc([O-])c(c(=O)[nH]1)Cc1ccccc1 |
| Number of orbitals | 541 |
| Number of virtual orbitals | 416 |
| Standard InChI | InChI=1S/C23H19N4O4S2/c1-31-16-9-7-15(8-10-16)18-12-32-22(24-18)25-19(28)13-33-23-26-20(29)17(21(30)27-23)11-14-5-3-2-4-6-14/h2-10,12H,11,13H2,1H3,(H,24,25,28)(H,26,27,29,30) |
| Total Energy | -2193.932664 |
| Entropy | 3.211102D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2193.93172 |
| Standard InChI Key | InChIKey=MNKYCJWKDHTUCV-UHFFFAOYSA-N |
| Final Isomeric SMILES | CO[C]1[CH][CH][C]([CH][CH]1)c2csc(NC(=O)CSC3=NC(=O)[C](C[C]4[CH][CH][CH][CH][CH]4)C(=O)N3)n2 |
| SMILES | CO[C]1[CH][CH][C]([CH][CH]1)[C]1=CS[C](=[N]1)NC(=O)CSC1=N[C]([C]([C](=O)N1)C[C]1[CH][CH][CH][CH][CH]1)=O |
| Gibbs energy | -2194.027459 |
| Thermal correction to Energy | 0.446672 |
| Thermal correction to Enthalpy | 0.447616 |
| Thermal correction to Gibbs energy | 0.351877 |
