| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC[NH+](Cc1[nH]c(=O)c2ccccc2n1)CC(=O)Nc3ccccc3Sc4ccccc4 |
| Molar mass | 445.16982 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.35766 |
| Number of basis functions | 534 |
| Zero Point Vibrational Energy | 0.499963 |
| InChI | InChI=1/C25H25N4O2S/c1-2-29(16-23-26-20-13-7-6-12-19(20)25(31)28-23)17-24(30)27-21-14-8-9-15-22(21)32-18-10-4-3-5-11-18/h3-15,29H,2,16-17H2,1H3,(H,27,30)(H,26,28,31)/f/h27-28H |
| Number of occupied orbitals | 117 |
| Energy at 0K | -1725.661614 |
| Input SMILES | CC[NH+](Cc1nc2ccccc2c(=O)[nH]1)CC(=O)Nc1ccccc1Sc1ccccc1 |
| Number of orbitals | 534 |
| Number of virtual orbitals | 417 |
| Standard InChI | InChI=1S/C25H25N4O2S/c1-2-29(16-23-26-20-13-7-6-12-19(20)25(31)28-23)17-24(30)27-21-14-8-9-15-22(21)32-18-10-4-3-5-11-18/h3-15,29H,2,16-17H2,1H3,(H,27,30)(H,26,28,31) |
| Total Energy | -1725.635028 |
| Entropy | 3.072816D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1725.634084 |
| Standard InChI Key | InChIKey=HLOABIMXNGWURX-UHFFFAOYSA-N |
| Final Isomeric SMILES | CC[NH](CC(=O)N[C]1[CH][CH][CH][CH][C]1S[C]2[CH][CH][CH][CH][CH]2)CC3=N[C]4[CH][CH][CH][CH][C]4C(=O)N3 |
| SMILES | CC[NH](CC1=N[C]2[C]([CH][CH][CH][CH]2)C(=O)N1)C[C]([NH][C]1[CH][CH][CH][CH][C]1S[C]1[CH][CH][CH][CH][CH]1)=O |
| Gibbs energy | -1725.7257 |
| Thermal correction to Energy | 0.526549 |
| Thermal correction to Enthalpy | 0.527493 |
| Thermal correction to Gibbs energy | 0.435878 |
