| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CS(=O)(=O)N1CCN(C[C@@H]1C(=O)N[C@H](CC2=C3CC=CC=C3N=C2)C(=O)N)C(=O)c4cccc(c4)F |
| Molar mass | 515.16387 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.70949 |
| Number of basis functions | 596 |
| Zero Point Vibrational Energy | 0.528838 |
| InChI | InChI=1/C24H26FN5O5S/c1-36(34,35)30-10-9-29(24(33)15-5-4-6-17(25)11-15)14-21(30)23(32)28-20(22(26)31)12-16-13-27-19-8-3-2-7-18(16)19/h2-6,8,11,13,20-21H,7,9-10,12,14H2,1H3,(H2,26,31)(H,28,32)/t20-,21-/m1/s1/f/h28H,26H2 |
| Number of occupied orbitals | 135 |
| Energy at 0K | -2066.89006 |
| Input SMILES | NC(=O)[C@@H](CC1=C2CC=CC=C2N=C1)NC(=O)[C@H]1CN(CCN1S(=O)(=O)C)C(=O)c1cccc(c1)F |
| Number of orbitals | 596 |
| Number of virtual orbitals | 461 |
| Standard InChI | InChI=1S/C24H26FN5O5S/c1-36(34,35)30-10-9-29(24(33)15-5-4-6-17(25)11-15)14-21(30)23(32)28-20(22(26)31)12-16-13-27-19-8-3-2-7-18(16)19/h2-6,8,11,13,20-21H,7,9-10,12,14H2,1H3,(H2,26,31)(H,28,32)/t20-,21-/m1/s1 |
| Total Energy | -2066.859156 |
| Entropy | 3.330136D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2066.858212 |
| Standard InChI Key | InChIKey=BLLBQPHGHIJKRE-NHCUHLMSSA-N |
| Final Isomeric SMILES | C[S](=O)(=O)N1CCN(C[C@@H]1C(=O)N[C@H](CC2=C3CC=CC=C3N=C2)C(N)=O)C(=O)c4cccc(F)c4 |
| SMILES | NC(=O)[C@@H](CC1=C2CC=CC=C2N=C1)NC(=O)[C@H]1CN(CCN1S(=O)(=O)C)C(=O)c1cccc(c1)F |
| Gibbs energy | -2066.9575 |
| Thermal correction to Energy | 0.559742 |
| Thermal correction to Enthalpy | 0.560686 |
| Thermal correction to Gibbs energy | 0.461398 |
