| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCCc1ccc(cc1)[C@@H](C)N(CC(=O)N)C(=O)c2cccc(c2)S(=O)(=O)N3CCCCC3 |
| Molar mass | 471.21918 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.42869 |
| Number of basis functions | 565 |
| Zero Point Vibrational Energy | 0.598525 |
| InChI | InChI=1/C25H33N3O4S/c1-3-8-20-11-13-21(14-12-20)19(2)28(18-24(26)29)25(30)22-9-7-10-23(17-22)33(31,32)27-15-5-4-6-16-27/h7,9-14,17,19H,3-6,8,15-16,18H2,1-2H3,(H2,26,29)/t19-/m1/s1/f/h26H2 |
| Number of occupied orbitals | 126 |
| Energy at 0K | -1825.605151 |
| Input SMILES | CCCc1ccc(cc1)[C@H](N(C(=O)c1cccc(c1)S(=O)(=O)N1CCCCC1)CC(=O)N)C |
| Number of orbitals | 565 |
| Number of virtual orbitals | 439 |
| Standard InChI | InChI=1S/C25H33N3O4S/c1-3-8-20-11-13-21(14-12-20)19(2)28(18-24(26)29)25(30)22-9-7-10-23(17-22)33(31,32)27-15-5-4-6-16-27/h7,9-14,17,19H,3-6,8,15-16,18H2,1-2H3,(H2,26,29)/t19-/m1/s1 |
| Total Energy | -1825.574673 |
| Entropy | 3.300117D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1825.573729 |
| Standard InChI Key | InChIKey=UPXUSQZXCJOLDH-LJQANCHMSA-N |
| Final Isomeric SMILES | CCC[C]1[CH][CH][C]([CH][CH]1)[C@@H](C)N(CC(N)=O)C(=O)[C]2[CH][CH][CH][C]([CH]2)[S](=O)(=O)N3CCCCC3 |
| SMILES | CCC[C]1[CH][CH][C]([CH][CH]1)[C@H](N(C(=O)[C]1[CH][CH][CH][C]([CH]1)S(=O)(=O)N1CCCCC1)CC(=O)N)C |
| Gibbs energy | -1825.672122 |
| Thermal correction to Energy | 0.629003 |
| Thermal correction to Enthalpy | 0.629947 |
| Thermal correction to Gibbs energy | 0.531554 |
