| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc(cc1)CSc2nnc(s2)NC(=O)CSc3nnc(n3N)NN=C4CCCCC4 |
| Molar mass | 489.11877 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.28338 |
| Number of basis functions | 538 |
| Zero Point Vibrational Energy | 0.461483 |
| InChI | InChI=1/C19H23N9OS3/c20-28-16(23-22-14-9-5-2-6-10-14)24-26-18(28)30-12-15(29)21-17-25-27-19(32-17)31-11-13-7-3-1-4-8-13/h1,3-4,7-8H,2,5-6,9-12,20H2,(H,23,24)(H,21,25,29)/f/h21,23H |
| Number of occupied orbitals | 128 |
| Energy at 0K | -2489.730438 |
| Input SMILES | O=C(Nc1nnc(s1)SCc1ccccc1)CSc1nnc(n1N)NN=C1CCCCC1 |
| Number of orbitals | 538 |
| Number of virtual orbitals | 410 |
| Standard InChI | InChI=1S/C19H23N9OS3/c20-28-16(23-22-14-9-5-2-6-10-14)24-26-18(28)30-12-15(29)21-17-25-27-19(32-17)31-11-13-7-3-1-4-8-13/h1,3-4,7-8H,2,5-6,9-12,20H2,(H,23,24)(H,21,25,29) |
| Total Energy | -2489.70183 |
| Entropy | 3.273352D-04 |
| Number of imaginary frequencies | 1 |
| Enthalpy | -2489.700885 |
| Standard InChI Key | InChIKey=YXICNHQSIOROAO-UHFFFAOYSA-N |
| Final Isomeric SMILES | NN1[C]([N]N=C1SCC(=O)Nc2sc(SC[C]3[CH][CH][CH][CH][CH]3)nn2)NN=C4CCCCC4 |
| SMILES | NN1C(=N[N][C]1NN=C1CCCCC1)SCC(=O)Nc1nnc(s1)SC[C]1[CH][CH][CH][CH][CH]1 |
| Gibbs energy | -2489.79848 |
| Thermal correction to Energy | 0.490091 |
| Thermal correction to Enthalpy | 0.491035 |
| Thermal correction to Gibbs energy | 0.393441 |
