GENERAL INFO

Title: 000148497
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80176
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 10 N 2 O 1 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: -930.963454509 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7534 -1.4694 -0.0006 3.1209

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.8939 -74.9998 -88.0900 -3.3069 0.0025 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -930.963444706 Eh
Zero-point correction 0.175350 Eh
Thermal correction to Energy 0.188149 Eh
Thermal correction to Enthalpy 0.189093 Eh
Thermal correction to Gibbs Free Energy 0.134471 Eh
Sum of electronic and zero-point Energies -930.788095 Eh
Sum of electronic and thermal Energies -930.775296 Eh
Sum of electronic and thermal Enthalpies -930.774352 Eh
Sum of electronic and thermal Free Energies -930.828973 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6286 -1.6827 0.0006 3.1211

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.5344 -75.2151 -88.0896 2.4023 0.0025 -0.0004

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