| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCCn1c2ccc(cc2nc1S[C@@H](C)C(=O)c3c(c(c([nH]3)C)C(=O)OC)C)S(=O)(=O)N |
| Molar mass | 478.13446 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.13127 |
| Number of basis functions | 540 |
| Zero Point Vibrational Energy | 0.495677 |
| InChI | InChI=1/C21H26N4O5S2/c1-6-9-25-16-8-7-14(32(22,28)29)10-15(16)24-21(25)31-13(4)19(26)18-11(2)17(12(3)23-18)20(27)30-5/h7-8,10,13,23H,6,9H2,1-5H3,(H2,22,28,29)/t13-/m0/s1/f/h22H2 |
| Number of occupied orbitals | 126 |
| Energy at 0K | -2196.977365 |
| Input SMILES | CCCn1c(S[C@H](C(=O)c2[nH]c(c(c2C)C(=O)OC)C)C)nc2c1ccc(c2)S(=O)(=O)N |
| Number of orbitals | 540 |
| Number of virtual orbitals | 414 |
| Standard InChI | InChI=1S/C21H26N4O5S2/c1-6-9-25-16-8-7-14(32(22,28)29)10-15(16)24-21(25)31-13(4)19(26)18-11(2)17(12(3)23-18)20(27)30-5/h7-8,10,13,23H,6,9H2,1-5H3,(H2,22,28,29)/t13-/m0/s1 |
| Total Energy | -2196.945614 |
| Entropy | 3.372363D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2196.94467 |
| Standard InChI Key | InChIKey=XEUPOYAJKTXPBW-ZDUSSCGKSA-N |
| Final Isomeric SMILES | CCCN1[C]2[CH][CH][C]([CH][C]2[N][C]1S[C@@H](C)C(=O)[C]3N[C](C)[C]([C]3C)C(=O)OC)[S](N)(=O)=O |
| SMILES | CCCN1[C]([N][C]2[C]1[CH][CH][C]([CH]2)S(=O)(=O)N)S[C@H](C(=O)[C]1[C]([C]([C]([NH]1)C)C(=O)OC)C)C |
| Gibbs energy | -2197.045217 |
| Thermal correction to Energy | 0.527428 |
| Thermal correction to Enthalpy | 0.528372 |
| Thermal correction to Gibbs energy | 0.427825 |
