| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC[C@@H](c1ccccc1)NC(=O)[C@H]2CN(CC23CC[NH2+]CC3)C(=O)c4c(onc4c5ccccc5)C |
| Molar mass | 487.27092 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.48909 |
| Number of basis functions | 610 |
| Zero Point Vibrational Energy | 0.65305 |
| InChI | InChI=1/C29H37N4O3/c1-3-24(21-10-6-4-7-11-21)31-27(34)23-18-33(19-29(23)14-16-30-17-15-29)28(35)25-20(2)36-32-26(25)22-12-8-5-9-13-22/h4-13,23-24,26,32H,3,14-19,30H2,1-2H3,(H,31,34)/t23-,24+,26+/m1/s1/f/h31H |
| Number of occupied orbitals | 130 |
| Energy at 0K | -1560.082129 |
| Input SMILES | CC[C@@H](c1ccccc1)NC(=O)[C@H]1CN(CC21CC[NH2+]CC2)C(=O)c1c(C)onc1c1ccccc1 |
| Number of orbitals | 610 |
| Number of virtual orbitals | 480 |
| Standard InChI | InChI=1S/C29H37N4O3/c1-3-24(21-10-6-4-7-11-21)31-27(34)23-18-33(19-29(23)14-16-30-17-15-29)28(35)25-20(2)36-32-26(25)22-12-8-5-9-13-22/h4-13,23-24,26,32H,3,14-19,30H2,1-2H3,(H,31,34)/t23-,24+,26+/m1/s1 |
| Total Energy | -1560.051047 |
| Entropy | 3.346202D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1560.050103 |
| Standard InChI Key | InChIKey=GOZOIHMRDYUIHS-USZFVNFHSA-N |
| Final Isomeric SMILES | CC[C@H](NC(=O)[C@H]1CN(CC12CC[NH2]CC2)C(=O)C3=C(C)ON[C@H]3c4ccccc4)c5ccccc5 |
| SMILES | CC[C@@H](c1ccccc1)NC(=O)[C@H]1CN(CC21CC[NH2]CC2)C(=O)C1=C(C)ON[C@H]1c1ccccc1 |
| Gibbs energy | -1560.14987 |
| Thermal correction to Energy | 0.684133 |
| Thermal correction to Enthalpy | 0.685077 |
| Thermal correction to Gibbs energy | 0.58531 |
