GENERAL INFO

Title: 000007619
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4249
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 12 N 2 O 1 S 2
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: -1406.20758232 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4842 -0.2866 -0.1794 1.5222

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.2763 -109.4971 -102.7435 5.7168 -3.5932 -3.4303

JOB |

Energies

Energy Value Units
SCF Done: -1406.20754263 Eh
Zero-point correction 0.211982 Eh
Thermal correction to Energy 0.226480 Eh
Thermal correction to Enthalpy 0.227424 Eh
Thermal correction to Gibbs Free Energy 0.166068 Eh
Sum of electronic and zero-point Energies -1405.995560 Eh
Sum of electronic and thermal Energies -1405.981063 Eh
Sum of electronic and thermal Enthalpies -1405.980119 Eh
Sum of electronic and thermal Free Energies -1406.041474 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4512 0.1085 0.4498 1.5232

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.1612 -103.4492 -108.6294 -7.4874 -1.3505 -3.2960

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