| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCCCn1c2ccc(cc2nc1S[C@@H](C)C3=NC(=O)C4=C([C@@H](SC4=N3)C)C)S(=O)(=O)N |
| Molar mass | 491.11196 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 8.85723 |
| Number of basis functions | 542 |
| Zero Point Vibrational Energy | 0.481666 |
| InChI | InChI=1/C21H25N5O3S3/c1-5-6-9-26-16-8-7-14(32(22,28)29)10-15(16)23-21(26)31-13(4)18-24-19(27)17-11(2)12(3)30-20(17)25-18/h7-8,10,12-13H,5-6,9H2,1-4H3,(H2,22,28,29)/t12-,13-/m0/s1/f/h22H2 |
| Number of occupied orbitals | 129 |
| Energy at 0K | -2498.623614 |
| Input SMILES | CCCCn1c(S[C@H](C2=NC(=O)C3=C([C@@H](SC3=N2)C)C)C)nc2c1ccc(c2)S(=O)(=O)N |
| Number of orbitals | 542 |
| Number of virtual orbitals | 413 |
| Standard InChI | InChI=1S/C21H25N5O3S3/c1-5-6-9-26-16-8-7-14(32(22,28)29)10-15(16)23-21(26)31-13(4)18-24-19(27)17-11(2)12(3)30-20(17)25-18/h7-8,10,12-13H,5-6,9H2,1-4H3,(H2,22,28,29)/t12-,13-/m0/s1 |
| Total Energy | -2498.593126 |
| Entropy | 3.289418D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2498.592182 |
| Standard InChI Key | InChIKey=IKBTUTKMEBJIJG-STQMWFEESA-N |
| Final Isomeric SMILES | CCCCN1[C]2[CH][CH][C]([CH][C]2[N][C]1S[C@@H](C)C3=NC(=O)C4=C(C)[C@H](C)SC4=N3)[S](N)(=O)=O |
| SMILES | CCCCN1[C]([N][C]2[C]1[CH][CH][C]([CH]2)S(=O)(=O)N)S[C@H](C1=NC(=O)C2=C([C@@H](SC2=N1)C)C)C |
| Gibbs energy | -2498.690256 |
| Thermal correction to Energy | 0.512154 |
| Thermal correction to Enthalpy | 0.513098 |
| Thermal correction to Gibbs energy | 0.415024 |
