| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1nnc(s1)SCC(=O)Nc2ccc3c(c2)sc(n3)SCC(=O)Nc4ccccc4OC |
| Molar mass | 517.03708 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.85589 |
| Number of basis functions | 549 |
| Zero Point Vibrational Energy | 0.410898 |
| InChI | InChI=1/C21H19N5O3S4/c1-12-25-26-21(32-12)31-10-18(27)22-13-7-8-15-17(9-13)33-20(24-15)30-11-19(28)23-14-5-3-4-6-16(14)29-2/h3-9H,10-11H2,1-2H3,(H,22,27)(H,23,28)/f/h22-23H |
| Number of occupied orbitals | 134 |
| Energy at 0K | -2892.757008 |
| Input SMILES | COc1ccccc1NC(=O)CSc1nc2c(s1)cc(cc2)NC(=O)CSc1nnc(s1)C |
| Number of orbitals | 549 |
| Number of virtual orbitals | 415 |
| Standard InChI | InChI=1S/C21H19N5O3S4/c1-12-25-26-21(32-12)31-10-18(27)22-13-7-8-15-17(9-13)33-20(24-15)30-11-19(28)23-14-5-3-4-6-16(14)29-2/h3-9H,10-11H2,1-2H3,(H,22,27)(H,23,28) |
| Total Energy | -2892.726707 |
| Entropy | 3.421130D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2892.725763 |
| Standard InChI Key | InChIKey=CTFJJEYZHUATJY-UHFFFAOYSA-N |
| Final Isomeric SMILES | CO[C]1[CH][CH][CH][CH][C]1NC(=O)CSC2=N[C]3[CH][CH][C]([CH][C]3S2)NC(=O)CSc4sc(C)nn4 |
| SMILES | CO[C]1[CH][CH][CH][CH][C]1NC(=O)CSC1=N[C]2[C]([CH][C]([CH][CH]2)NC(=O)CSc2nnc(s2)C)S1 |
| Gibbs energy | -2892.827764 |
| Thermal correction to Energy | 0.441199 |
| Thermal correction to Enthalpy | 0.442143 |
| Thermal correction to Gibbs energy | 0.340142 |
