| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[NH+](CC(=O)Nc1ccccc1Sc2ccccc2)CC(=O)Nc3ccccc3Sc4ccccc4 |
| Molar mass | 514.1623 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.99821 |
| Number of basis functions | 604 |
| Zero Point Vibrational Energy | 0.556002 |
| InChI | InChI=1/C29H28N3O2S2/c1-32(20-28(33)30-24-16-8-10-18-26(24)35-22-12-4-2-5-13-22)21-29(34)31-25-17-9-11-19-27(25)36-23-14-6-3-7-15-23/h2-19,32H,20-21H2,1H3,(H,30,33)(H,31,34)/f/h30-31H |
| Number of occupied orbitals | 135 |
| Energy at 0K | -2221.862256 |
| Input SMILES | C[NH+](CC(=O)Nc1ccccc1Sc1ccccc1)CC(=O)Nc1ccccc1Sc1ccccc1 |
| Number of orbitals | 604 |
| Number of virtual orbitals | 469 |
| Standard InChI | InChI=1S/C29H28N3O2S2/c1-32(20-28(33)30-24-16-8-10-18-26(24)35-22-12-4-2-5-13-22)21-29(34)31-25-17-9-11-19-27(25)36-23-14-6-3-7-15-23/h2-19,32H,20-21H2,1H3,(H,30,33)(H,31,34) |
| Total Energy | -2221.831218 |
| Entropy | 3.539527D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2221.830274 |
| Standard InChI Key | InChIKey=CACKQFVELKYULS-UHFFFAOYSA-N |
| Final Isomeric SMILES | C[NH](CC(=O)Nc1ccccc1Sc2ccccc2)CC(=O)Nc3ccccc3Sc4ccccc4 |
| SMILES | C[NH](CC(=O)Nc1ccccc1Sc1ccccc1)CC(=O)Nc1ccccc1Sc1ccccc1 |
| Gibbs energy | -2221.935805 |
| Thermal correction to Energy | 0.587041 |
| Thermal correction to Enthalpy | 0.587985 |
| Thermal correction to Gibbs energy | 0.482453 |
