retrievium

CC(C)CSc1ccc(cc1[N+](=O)[O-])C(=O)N2[C@H]3CCCC[C@H]3C[C@H]2C(=O)[O-]

Smile Properties
Property	Value
Temperature	298.15
Wave Function / DFT	RHF
SMILES	CC(C)CSc1ccc(cc1[N+](=O)[O-])C(=O)N2[C@H]3CCCC[C@H]3C[C@H]2C(=O)[O-]
Molar mass	405.14842
Pressure	1
Basis set	6-31G(d)
HOMO-LUMO gap	10.045
Number of basis functions	474
Zero Point Vibrational Energy	0.467307
InChI	InChI=1/C20H25N2O5S/c1-12(2)11-28-18-8-7-14(10-16(18)22(26)27)19(23)21-15-6-4-3-5-13(15)9-17(21)20(24)25/h7-8,10,12-13,15,17H,3-6,9,11H2,1-2H3/t13-,15-,17-/m0/s1
Number of occupied orbitals	108
Energy at 0K	-1652.134327
Input SMILES	CC(CSc1ccc(cc1[N+](=O)[O-])C(=O)N1[C@H]2CCCC[C@H]2C[C@H]1C(=O)[O-])C
Number of orbitals	474
Number of virtual orbitals	366
Standard InChI	InChI=1S/C20H25N2O5S/c1-12(2)11-28-18-8-7-14(10-16(18)22(26)27)19(23)21-15-6-4-3-5-13(15)9-17(21)20(24)25/h7-8,10,12-13,15,17H,3-6,9,11H2,1-2H3/t13-,15-,17-/m0/s1
Total Energy	-1652.109437
Entropy	2.804595D-04
Number of imaginary frequencies	0
Enthalpy	-1652.108493
Standard InChI Key	InChIKey=LECSWLDKYHHDRW-QRTARXTBSA-N
Final Isomeric SMILES	CC(C)CS[C]1[CH][CH][C]([CH][C]1N([O])[O])C(=O)N2[C@@H](C[C@@H]3CCCC[C@H]23)[C]([O])[O]
SMILES	CC(CS[C]1[CH][CH][C]([CH][C]1[N]([O])[O])[C]([N]1[C@H]2CCCC[C@H]2C[C@H]1[C]([O])[O])=O)C
Gibbs energy	-1652.192112
Thermal correction to Energy	0.492197
Thermal correction to Enthalpy	0.493141
Thermal correction to Gibbs energy	0.409522