| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC(C)C[C@@H](C(=O)N1CCN(CC1)c2ccccc2F)NS(=O)(=O)c3ccc4c(c3)CCN4C(=O)C |
| Molar mass | 516.22066 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.47522 |
| Number of basis functions | 610 |
| Zero Point Vibrational Energy | 0.615331 |
| InChI | InChI=1/C27H40N4O4S/c1-5-21-24(26(34)35-4)25(20-10-9-17(2)14-18(20)3)31-19(16-36-27(31)29-21)15-22(32)28-11-7-13-30-12-6-8-23(30)33/h9-10,14,16,21-22,24-25,27-29,32H,5-8,11-13,15H2,1-4H3/t21-,22+,24+,25+,27+/m1/s1 |
| Number of occupied orbitals | 137 |
| Energy at 0K | -2017.325561 |
| Input SMILES | CC(C[C@@H](C(=O)N1CCN(CC1)c1ccccc1F)NS(=O)(=O)c1ccc2c(c1)CCN2C(=O)C)C |
| Number of orbitals | 610 |
| Number of virtual orbitals | 473 |
| Standard InChI | InChI=1S/C27H40N4O4S/c1-5-21-24(26(34)35-4)25(20-10-9-17(2)14-18(20)3)31-19(16-36-27(31)29-21)15-22(32)28-11-7-13-30-12-6-8-23(30)33/h9-10,14,16,21-22,24-25,27-29,32H,5-8,11-13,15H2,1-4H3/t21-,22+,24+,25+,27+/m1/s1 |
| Total Energy | -2017.29326 |
| Entropy | 3.391347D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2017.292316 |
| Standard InChI Key | InChIKey=YCMXVFKBMLDOIX-XYXXBXNNSA-N |
| Final Isomeric SMILES | CC(C)C[C@H](N[S](O)(=O)c1ccc2N(CCc2c1)C(C)=O)C(=O)N3CCN(CC3)c4ccccc4F |
| SMILES | CC(C[C@@H](C(=O)N1CCN(CC1)c1ccccc1F)N[S@](=O)(c1ccc2c(c1)CCN2C(=O)C)O)C |
| Gibbs energy | -2017.393429 |
| Thermal correction to Energy | 0.647632 |
| Thermal correction to Enthalpy | 0.648577 |
| Thermal correction to Gibbs energy | 0.547464 |
