GENERAL INFO

Title: 000099985
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63090
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 10 N 2 O 2 S 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1006.10991284 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5103 -0.2258 -1.2775 4.6931

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.8160 -87.1989 -88.4466 3.2846 1.6361 5.7368

JOB |

Energies

Energy Value Units
SCF Done: -1006.10988262 Eh
Zero-point correction 0.180828 Eh
Thermal correction to Energy 0.193508 Eh
Thermal correction to Enthalpy 0.194452 Eh
Thermal correction to Gibbs Free Energy 0.139670 Eh
Sum of electronic and zero-point Energies -1005.929055 Eh
Sum of electronic and thermal Energies -1005.916374 Eh
Sum of electronic and thermal Enthalpies -1005.915430 Eh
Sum of electronic and thermal Free Energies -1005.970213 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4972 0.0408 -1.3416 4.6932

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.7235 -89.1921 -86.1651 2.6271 2.3949 5.5261

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