GENERAL INFO

Title: 000118645
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93000
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -1444.29149506 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.5652 0.0124 1.4789 7.7084

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.3014 -118.6301 -116.3595 12.8327 -0.2134 -4.0613

JOB |

Energies

Energy Value Units
SCF Done: -1444.29144373 Eh
Zero-point correction 0.216492 Eh
Thermal correction to Energy 0.232962 Eh
Thermal correction to Enthalpy 0.233906 Eh
Thermal correction to Gibbs Free Energy 0.170164 Eh
Sum of electronic and zero-point Energies -1444.074952 Eh
Sum of electronic and thermal Energies -1444.058482 Eh
Sum of electronic and thermal Enthalpies -1444.057538 Eh
Sum of electronic and thermal Free Energies -1444.121280 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.5911 0.3802 1.2813 7.7079

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.6665 -117.6641 -115.5035 12.5090 1.5342 3.1879

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