| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[NH+](C)CCCN(c1nc2ccc(cc2s1)Cl)C(=O)[C@@H]3CCCCN3S(=O)(=O)c4cccs4 |
| Molar mass | 527.10121 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.40936 |
| Number of basis functions | 567 |
| Zero Point Vibrational Energy | 0.530056 |
| InChI | InChI=1/C22H28ClN4O3S3/c1-25(2)11-6-12-26(22-24-17-10-9-16(23)15-19(17)32-22)21(28)18-7-3-4-13-27(18)33(29,30)20-8-5-14-31-20/h5,8-10,14-15,18,25H,3-4,6-7,11-13H2,1-2H3/t18-/m0/s1 |
| Number of occupied orbitals | 138 |
| Energy at 0K | -2942.977506 |
| Input SMILES | C[NH+](CCCN(C(=O)[C@@H]1CCCCN1S(=O)(=O)c1cccs1)c1nc2c(s1)cc(cc2)Cl)C |
| Number of orbitals | 567 |
| Number of virtual orbitals | 429 |
| Standard InChI | InChI=1S/C22H28ClN4O3S3/c1-25(2)11-6-12-26(22-24-17-10-9-16(23)15-19(17)32-22)21(28)18-7-3-4-13-27(18)33(29,30)20-8-5-14-31-20/h5,8-10,14-15,18,25H,3-4,6-7,11-13H2,1-2H3/t18-/m0/s1 |
| Total Energy | -2942.947242 |
| Entropy | 3.253128D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2942.946298 |
| Standard InChI Key | InChIKey=HJLNKMCHKHQNFJ-SFHVURJKSA-N |
| Final Isomeric SMILES | C[NH](C)CCCN(C(=O)[C@@H]1CCCCN1[S]([O])(=O)c2sccc2)C3=N[C]4[CH][CH][C](Cl)[CH][C]4S3 |
| SMILES | C[NH](CCCN(C(=O)[C@@H]1CCCCN1[S@]([O])(=O)C1=[CH][CH]=[CH]S1)C1=N[C]2[C]([CH][C]([CH][CH]2)Cl)S1)C |
| Gibbs energy | -2943.04329 |
| Thermal correction to Energy | 0.56032 |
| Thermal correction to Enthalpy | 0.561264 |
| Thermal correction to Gibbs energy | 0.464273 |
