| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC(C)c1ccc(cc1)Nc2nnc(s2)SCc3[nH]c(=O)c4ccc(cc4n3)C(=O)[O-] |
| Molar mass | 452.08511 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.00636 |
| Number of basis functions | 509 |
| Zero Point Vibrational Energy | 0.394295 |
| InChI | InChI=1/C21H18N5O3S2/c1-11(2)12-3-6-14(7-4-12)22-20-25-26-21(31-20)30-10-17-23-16-9-13(19(28)29)5-8-15(16)18(27)24-17/h3-9,11H,10H2,1-2H3,(H,22,25)(H,23,24,27)/f/h22,24H |
| Number of occupied orbitals | 118 |
| Energy at 0K | -2097.233204 |
| Input SMILES | CC(c1ccc(cc1)Nc1nnc(s1)SCc1nc2cc(ccc2c(=O)[nH]1)C(=O)[O-])C |
| Number of orbitals | 509 |
| Number of virtual orbitals | 391 |
| Standard InChI | InChI=1S/C21H18N5O3S2/c1-11(2)12-3-6-14(7-4-12)22-20-25-26-21(31-20)30-10-17-23-16-9-13(19(28)29)5-8-15(16)18(27)24-17/h3-9,11H,10H2,1-2H3,(H,22,25)(H,23,24,27) |
| Total Energy | -2097.206674 |
| Entropy | 3.027335D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2097.20573 |
| Standard InChI Key | InChIKey=PAEDZQAVCWTJLC-UHFFFAOYSA-N |
| Final Isomeric SMILES | CC(C)[C]1[CH][CH][C]([CH][CH]1)N[C]2[N]N=C(SCC3=N[C]4[CH][C]([CH][CH][C]4C(=O)N3)[C](=O)=O)S2 |
| SMILES | O=C1NC(=N[C]2[C]1[CH][CH][C]([CH]2)[C](=O)=O)CSC1=N[N][C](S1)N[C]1[CH][CH][C]([CH][CH]1)C(C)C |
| Gibbs energy | -2097.29599 |
| Thermal correction to Energy | 0.420824 |
| Thermal correction to Enthalpy | 0.421768 |
| Thermal correction to Gibbs energy | 0.331508 |
