| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCCCc1ccc(cc1)n2c(nnc2SCc3nc(nc(n3)N)N)c4ccc(cc4)C |
| Molar mass | 446.20011 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.14569 |
| Number of basis functions | 536 |
| Zero Point Vibrational Energy | 0.504963 |
| InChI | InChI=1/C23H26N8S/c1-3-4-5-16-8-12-18(13-9-16)31-20(17-10-6-15(2)7-11-17)29-30-23(31)32-14-19-26-21(24)28-22(25)27-19/h6-13H,3-5,14H2,1-2H3,(H4,24,25,26,27,28)/f/h24-25H2 |
| Number of occupied orbitals | 118 |
| Energy at 0K | -1718.764243 |
| Input SMILES | CCCCc1ccc(cc1)n1c(SCc2nc(N)nc(n2)N)nnc1c1ccc(cc1)C |
| Number of orbitals | 536 |
| Number of virtual orbitals | 418 |
| Standard InChI | InChI=1S/C23H26N8S/c1-3-4-5-16-8-12-18(13-9-16)31-20(17-10-6-15(2)7-11-17)29-30-23(31)32-14-19-26-21(24)28-22(25)27-19/h6-13H,3-5,14H2,1-2H3,(H4,24,25,26,27,28) |
| Total Energy | -1718.734691 |
| Entropy | 3.302264D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1718.733747 |
| Standard InChI Key | InChIKey=PNPLREMLQPIDSO-UHFFFAOYSA-N |
| Final Isomeric SMILES | CCCC[C]1[CH][CH][C]([CH][CH]1)N2[C]([N][N][C]2[C]3[CH][CH][C](C)[CH][CH]3)SC[C]4[N][C](N)[N][C](N)[N]4 |
| SMILES | CCCC[C]1[CH][CH][C]([CH][CH]1)[N@@]1[C]([N][N][C]1[C]1[CH][CH][C]([CH][CH]1)C)SC[C]1[N][C]([NH2])[N][C]([N]1)[NH2] |
| Gibbs energy | -1718.832204 |
| Thermal correction to Energy | 0.534515 |
| Thermal correction to Enthalpy | 0.535459 |
| Thermal correction to Gibbs energy | 0.437002 |
