GENERAL INFO

Title: 000073024
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45089
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 12 N 2 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: -1122.41881832 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.1589 0.4329 -0.1943 12.1682

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.3949 -105.5592 -116.5332 -15.0391 1.4787 -0.6244

JOB |

Energies

Energy Value Units
SCF Done: -1122.41882773 Eh
Zero-point correction 0.226356 Eh
Thermal correction to Energy 0.242121 Eh
Thermal correction to Enthalpy 0.243066 Eh
Thermal correction to Gibbs Free Energy 0.182952 Eh
Sum of electronic and zero-point Energies -1122.192472 Eh
Sum of electronic and thermal Energies -1122.176706 Eh
Sum of electronic and thermal Enthalpies -1122.175762 Eh
Sum of electronic and thermal Free Energies -1122.235875 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.1600 0.4353 -0.0011 12.1678

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.9534 -105.3758 -116.5545 -13.4074 0.2015 0.0479

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