GENERAL INFO

Title: 000159182
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96606
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 10 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -989.249795832 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1599 0.1050 -1.4280 1.4407

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.8798 -68.7697 -85.3301 0.5796 -4.1812 1.3043

JOB |

Energies

Energy Value Units
SCF Done: -989.249814693 Eh
Zero-point correction 0.181843 Eh
Thermal correction to Energy 0.194759 Eh
Thermal correction to Enthalpy 0.195703 Eh
Thermal correction to Gibbs Free Energy 0.140139 Eh
Sum of electronic and zero-point Energies -989.067972 Eh
Sum of electronic and thermal Energies -989.055056 Eh
Sum of electronic and thermal Enthalpies -989.054112 Eh
Sum of electronic and thermal Free Energies -989.109675 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4603 -1.1917 1.5469 2.0062

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.9371 -69.0918 -84.5447 0.9653 -4.5261 3.0433

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