GENERAL INFO

Title: 000119462
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108495
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 11 N 1 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: -952.029052727 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6558 -1.1542 -0.4096 2.0595

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.6690 -84.9682 -83.2098 1.4836 2.7236 0.2857

JOB |

Energies

Energy Value Units
SCF Done: -952.029005010 Eh
Zero-point correction 0.185552 Eh
Thermal correction to Energy 0.198831 Eh
Thermal correction to Enthalpy 0.199775 Eh
Thermal correction to Gibbs Free Energy 0.144177 Eh
Sum of electronic and zero-point Energies -951.843453 Eh
Sum of electronic and thermal Energies -951.830174 Eh
Sum of electronic and thermal Enthalpies -951.829230 Eh
Sum of electronic and thermal Free Energies -951.884828 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6348 1.0002 0.7567 2.0605

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.8974 -82.9509 -84.7215 3.7316 -0.1768 -0.5316

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