| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@H](Cc1ccc(cc1)F)NC(=O)[C@H]2CN(CC23CC[NH2+]CC3)C(=O)[C@@H]4CCCN4C(=O)C(F)(F)F |
| Molar mass | 513.24888 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.79087 |
| Number of basis functions | 606 |
| Zero Point Vibrational Energy | 0.622826 |
| InChI | InChI=1/C25H33F4N4O3/c1-16(13-17-4-6-18(26)7-5-17)31-21(34)19-14-32(15-24(19)8-10-30-11-9-24)22(35)20-3-2-12-33(20)23(36)25(27,28)29/h4-7,16,19-20H,2-3,8-15,30H2,1H3,(H,31,34)/t16-,19-,20+/m1/s1/f/h31H |
| Number of occupied orbitals | 135 |
| Energy at 0K | -1805.312482 |
| Input SMILES | C[C@H](Cc1ccc(cc1)F)NC(=O)[C@H]1CN(CC21CC[NH2+]CC2)C(=O)[C@@H]1CCCN1C(=O)C(F)(F)F |
| Number of orbitals | 606 |
| Number of virtual orbitals | 471 |
| Standard InChI | InChI=1S/C25H33F4N4O3/c1-16(13-17-4-6-18(26)7-5-17)31-21(34)19-14-32(15-24(19)8-10-30-11-9-24)22(35)20-3-2-12-33(20)23(36)25(27,28)29/h4-7,16,19-20H,2-3,8-15,30H2,1H3,(H,31,34)/t16-,19-,20+/m1/s1 |
| Total Energy | -1805.281082 |
| Entropy | 3.285192D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1805.280138 |
| Standard InChI Key | InChIKey=XZNFMXQZVURKQW-AHRSYUTCSA-N |
| Final Isomeric SMILES | C[C@H](Cc1ccc(F)cc1)NC(=O)[C@H]2CN(CC23CC[NH2]CC3)C(=O)[C@@H]4CCCN4C(=O)C(F)(F)F |
| SMILES | C[C@H](Cc1ccc(cc1)F)NC(=O)[C@H]1CN(CC21CC[NH2]CC2)C(=O)[C@@H]1CCCN1C(=O)C(F)(F)F |
| Gibbs energy | -1805.378086 |
| Thermal correction to Energy | 0.654226 |
| Thermal correction to Enthalpy | 0.655171 |
| Thermal correction to Gibbs energy | 0.557222 |
