| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1cc2c(cc1NC(=O)CSCc3[nH]c(=O)c4c5c(sc4n3)CCC5)[nH]c(=O)[nH]2 |
| Molar mass | 427.07728 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.43766 |
| Number of basis functions | 477 |
| Zero Point Vibrational Energy | 0.375233 |
| InChI | InChI=1/C19H17N5O3S2/c25-15(20-9-4-5-11-12(6-9)22-19(27)21-11)8-28-7-14-23-17(26)16-10-2-1-3-13(10)29-18(16)24-14/h4-6H,1-3,7-8H2,(H,20,25)(H2,21,22,27)(H,23,24,26)/f/h20-23H |
| Number of occupied orbitals | 111 |
| Energy at 0K | -2020.95384 |
| Input SMILES | O=C(Nc1ccc2c(c1)[nH]c(=O)[nH]2)CSCc1[nH]c(=O)c2c(n1)sc1c2CCC1 |
| Number of orbitals | 477 |
| Number of virtual orbitals | 366 |
| Standard InChI | InChI=1S/C19H17N5O3S2/c25-15(20-9-4-5-11-12(6-9)22-19(27)21-11)8-28-7-14-23-17(26)16-10-2-1-3-13(10)29-18(16)24-14/h4-6H,1-3,7-8H2,(H,20,25)(H2,21,22,27)(H,23,24,26) |
| Total Energy | -2020.929707 |
| Entropy | 2.851752D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2020.928763 |
| Standard InChI Key | InChIKey=DPQRMUOZQRYTQR-UHFFFAOYSA-N |
| Final Isomeric SMILES | O=C(CSCC1=N[C]2SC3=C(CCC3)[C]2C(=O)N1)N[C]4[CH][CH][C]5NC(=O)N[C]5[CH]4 |
| SMILES | O=C(N[C]1[CH][CH][C]2[C]([CH]1)NC(=O)N2)CSCC1=N[C]2[C]([C]3=C(S2)CCC3)C(=O)N1 |
| Gibbs energy | -2021.013788 |
| Thermal correction to Energy | 0.399366 |
| Thermal correction to Enthalpy | 0.40031 |
| Thermal correction to Gibbs energy | 0.315285 |
