| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCCCn1c2ccc(cc2nc1SCC(=O)Nc3ccnn3C(C)C)S(=O)(=O)N(C)C |
| Molar mass | 478.18208 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.28774 |
| Number of basis functions | 548 |
| Zero Point Vibrational Energy | 0.547001 |
| InChI | InChI=1/C21H30N6O3S2/c1-6-7-12-26-18-9-8-16(32(29,30)25(4)5)13-17(18)23-21(26)31-14-20(28)24-19-10-11-22-27(19)15(2)3/h8-11,13,15H,6-7,12,14H2,1-5H3,(H,24,28)/f/h24H |
| Number of occupied orbitals | 127 |
| Energy at 0K | -2158.382223 |
| Input SMILES | CCCCn1c(SCC(=O)Nc2ccnn2C(C)C)nc2c1ccc(c2)S(=O)(=O)N(C)C |
| Number of orbitals | 548 |
| Number of virtual orbitals | 421 |
| Standard InChI | InChI=1S/C21H30N6O3S2/c1-6-7-12-26-18-9-8-16(32(29,30)25(4)5)13-17(18)23-21(26)31-14-20(28)24-19-10-11-22-27(19)15(2)3/h8-11,13,15H,6-7,12,14H2,1-5H3,(H,24,28) |
| Total Energy | -2158.350315 |
| Entropy | 3.472816D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2158.349371 |
| Standard InChI Key | InChIKey=SROIFRSTCLMYND-UHFFFAOYSA-N |
| Final Isomeric SMILES | CCCCN1[C]2[CH][CH][C]([CH][C]2[N][C]1SCC(=O)N[C]3[CH][CH][N]N3C(C)C)[S](=O)(=O)N(C)C |
| SMILES | CCCCN1[C]([N][C]2[C]1[CH][CH][C]([CH]2)S(=O)(=O)N(C)C)SCC(=O)N[C]1[CH][CH][N][N]1C(C)C |
| Gibbs energy | -2158.452913 |
| Thermal correction to Energy | 0.578909 |
| Thermal correction to Enthalpy | 0.579853 |
| Thermal correction to Gibbs energy | 0.476311 |
