| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCc1ccc(cc1)NC(=O)C2CCN(CC2)c3c(c[nH+]c4c3c(ns4)C)C(=O)N5CCC(CC5)C |
| Molar mass | 506.25897 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 7.54103 |
| Number of basis functions | 616 |
| Zero Point Vibrational Energy | 0.659785 |
| InChI | InChI=1/C28H41N5O2S/c1-4-20-5-7-22(8-6-20)30-26(34)21-11-15-32(16-12-21)25-23(17-29-27-24(25)19(3)31-36-27)28(35)33-13-9-18(2)10-14-33/h5-8,18,21,23-25,27,29H,4,9-17H2,1-3H3,(H,30,34)/t23-,24+,25+,27+/m1/s1/f/h30H |
| Number of occupied orbitals | 135 |
| Energy at 0K | -1899.93094 |
| Input SMILES | CCc1ccc(cc1)NC(=O)C1CCN(CC1)c1c(c[nH+]c2c1c(C)ns2)C(=O)N1CCC(CC1)C |
| Number of orbitals | 616 |
| Number of virtual orbitals | 481 |
| Standard InChI | InChI=1S/C28H41N5O2S/c1-4-20-5-7-22(8-6-20)30-26(34)21-11-15-32(16-12-21)25-23(17-29-27-24(25)19(3)31-36-27)28(35)33-13-9-18(2)10-14-33/h5-8,18,21,23-25,27,29H,4,9-17H2,1-3H3,(H,30,34)/t23-,24+,25+,27+/m1/s1 |
| Total Energy | -1899.899102 |
| Entropy | 3.387389D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1899.898157 |
| Standard InChI Key | InChIKey=YGOWHBRUHLPPJP-AQCTUAEDSA-N |
| Final Isomeric SMILES | CCc1ccc(NC(=O)[C@@H]2CCN(CC2)[C@H]3[C@@H](CN[C@H]4SN=C(C)[C@@H]34)C(=O)N5CC[C@@H](C)CC5)cc1 |
| SMILES | CCc1ccc(cc1)NC(=O)[C@@H]1CCN(CC1)[C@@H]1[C@H]2[C@@H](NC[C@H]1C(=O)N1CC[C@H](CC1)C)SN=C2C |
| Gibbs energy | -1899.999152 |
| Thermal correction to Energy | 0.691623 |
| Thermal correction to Enthalpy | 0.692567 |
| Thermal correction to Gibbs energy | 0.591573 |
