| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC[NH+](CC)CCN(c1nc2ccc(cc2s1)S(=O)(=O)C)C(=O)c3ccc(cc3)S(=O)(=O)C |
| Molar mass | 510.11911 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.67031 |
| Number of basis functions | 563 |
| Zero Point Vibrational Energy | 0.527144 |
| InChI | InChI=1/C22H28N3O5S3/c1-5-24(6-2)13-14-25(21(26)16-7-9-17(10-8-16)32(3,27)28)22-23-19-12-11-18(33(4,29)30)15-20(19)31-22/h7-12,15,24H,5-6,13-14H2,1-4H3 |
| Number of occupied orbitals | 134 |
| Energy at 0K | -2578.730473 |
| Input SMILES | CC[NH+](CCN(C(=O)c1ccc(cc1)S(=O)(=O)C)c1nc2c(s1)cc(cc2)S(=O)(=O)C)CC |
| Number of orbitals | 563 |
| Number of virtual orbitals | 429 |
| Standard InChI | InChI=1S/C22H28N3O5S3/c1-5-24(6-2)13-14-25(21(26)16-7-9-17(10-8-16)32(3,27)28)22-23-19-12-11-18(33(4,29)30)15-20(19)31-22/h7-12,15,24H,5-6,13-14H2,1-4H3 |
| Total Energy | -2578.69919 |
| Entropy | 3.337817D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2578.698245 |
| Standard InChI Key | InChIKey=XEZRPFQTONVNKT-UHFFFAOYSA-N |
| Final Isomeric SMILES | CC[NH](CC)CCN([C]1[N][C]2[CH][CH][C]([CH][C]2S1)[S](C)(=O)=O)C(=O)[C]3[CH][CH][C]([CH][CH]3)[S](C)(=O)=O |
| SMILES | CC[NH](CCN(C(=O)[C]1[CH][CH][C]([CH][CH]1)S(=O)(=O)C)[C]1[N][C]2[C]([CH][C]([CH][CH]2)S(=O)(=O)C)S1)CC |
| Gibbs energy | -2578.797762 |
| Thermal correction to Energy | 0.558428 |
| Thermal correction to Enthalpy | 0.559372 |
| Thermal correction to Gibbs energy | 0.459856 |
