GENERAL INFO

Title: 000077826
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53570
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 9 N 1 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: -913.764222864 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1107 0.4639 0.2569 1.2308

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.3155 -95.6185 -81.8157 2.7607 0.9325 -9.5055

JOB |

Energies

Energy Value Units
SCF Done: -913.764264142 Eh
Zero-point correction 0.166624 Eh
Thermal correction to Energy 0.177662 Eh
Thermal correction to Enthalpy 0.178606 Eh
Thermal correction to Gibbs Free Energy 0.128347 Eh
Sum of electronic and zero-point Energies -913.597640 Eh
Sum of electronic and thermal Energies -913.586602 Eh
Sum of electronic and thermal Enthalpies -913.585658 Eh
Sum of electronic and thermal Free Energies -913.635917 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0695 -0.5703 0.2139 1.2308

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.2892 -96.6072 -79.9447 5.5525 -1.3304 7.6784

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