| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc(cc1)n2c(nnc2SCC(=O)N3CCNC3=O)CSc4nc5ccccc5s4 |
| Molar mass | 482.06534 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.21508 |
| Number of basis functions | 528 |
| Zero Point Vibrational Energy | 0.401869 |
| InChI | InChI=1/C21H18N6O2S3/c28-18(26-11-10-22-19(26)29)13-30-20-25-24-17(27(20)14-6-2-1-3-7-14)12-31-21-23-15-8-4-5-9-16(15)32-21/h1-9H,10-13H2,(H,22,29)/f/h22H |
| Number of occupied orbitals | 125 |
| Energy at 0K | -2474.2917 |
| Input SMILES | O=C(N1CCNC1=O)CSc1nnc(n1c1ccccc1)CSc1nc2c(s1)cccc2 |
| Number of orbitals | 528 |
| Number of virtual orbitals | 403 |
| Standard InChI | InChI=1S/C21H18N6O2S3/c28-18(26-11-10-22-19(26)29)13-30-20-25-24-17(27(20)14-6-2-1-3-7-14)12-31-21-23-15-8-4-5-9-16(15)32-21/h1-9H,10-13H2,(H,22,29) |
| Total Energy | -2474.264944 |
| Entropy | 3.122522D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2474.264 |
| Standard InChI Key | InChIKey=BJPKQYJCAYOMBQ-UHFFFAOYSA-N |
| Final Isomeric SMILES | O=C(CS[C]1[N]N=C(CSC2=N[C]3[CH][CH][CH][CH][C]3S2)N1[C]4[CH][CH][CH][CH][CH]4)N5CCNC5=O |
| SMILES | O=C(N1CCNC1=O)CS[C]1[N][N]=C(N1[C]1[CH][CH][CH][CH][CH]1)CSC1=N[C]2[C]([CH][CH][CH][CH]2)S1 |
| Gibbs energy | -2474.357098 |
| Thermal correction to Energy | 0.428624 |
| Thermal correction to Enthalpy | 0.429569 |
| Thermal correction to Gibbs energy | 0.33647 |
