| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCc1ccccc1[n+]2c(c3c(n[nH]c3nc2SCC(=O)NCCC4=CCCCC4)C)N |
| Molar mass | 451.22801 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.85806 |
| Number of basis functions | 546 |
| Zero Point Vibrational Energy | 0.570036 |
| InChI | InChI=1/C24H31N6OS/c1-3-18-11-7-8-12-19(18)30-22(25)21-16(2)28-29-23(21)27-24(30)32-15-20(31)26-14-13-17-9-5-4-6-10-17/h7-9,11-12H,3-6,10,13-15,25H2,1-2H3,(H,26,31)(H,27,28,29)/f/h26,29H |
| Number of occupied orbitals | 120 |
| Energy at 0K | -1725.220961 |
| Input SMILES | CCc1ccccc1[n+]1c(SCC(=O)NCCC2=CCCCC2)nc2c(c1N)c(C)n[nH]2 |
| Number of orbitals | 546 |
| Number of virtual orbitals | 426 |
| Standard InChI | InChI=1S/C24H31N6OS/c1-3-18-11-7-8-12-19(18)30-22(25)21-16(2)28-29-23(21)27-24(30)32-15-20(31)26-14-13-17-9-5-4-6-10-17/h7-9,11-12H,3-6,10,13-15,25H2,1-2H3,(H,26,31)(H,27,28,29) |
| Total Energy | -1725.191446 |
| Entropy | 3.215697D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1725.190502 |
| Standard InChI Key | InChIKey=AOKXCJRWQWUBGD-UHFFFAOYSA-N |
| Final Isomeric SMILES | CC[C]1[CH][CH][CH][CH][C]1N2[C](N)[C]3[C]([N][C]2SCC(=O)NCCC4=CCCCC4)NN=C3C |
| SMILES | CC[C]1[CH][CH][CH][CH][C]1[N@]1[C]([N][C]2[C]([C]1[NH2])[C](=NN2)C)SC[C]([NH]CCC1=CCCCC1)=O |
| Gibbs energy | -1725.286378 |
| Thermal correction to Energy | 0.599552 |
| Thermal correction to Enthalpy | 0.600496 |
| Thermal correction to Gibbs energy | 0.504619 |
