GENERAL INFO

Title: 000081156
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50184
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 14 N 2 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1160.73327337 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5048 -0.9363 4.0316 7.7099

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.9362 -98.4958 -112.9826 -8.5462 7.4035 -1.6998

JOB |

Energies

Energy Value Units
SCF Done: -1160.73326980 Eh
Zero-point correction 0.246574 Eh
Thermal correction to Energy 0.263921 Eh
Thermal correction to Enthalpy 0.264865 Eh
Thermal correction to Gibbs Free Energy 0.198758 Eh
Sum of electronic and zero-point Energies -1160.486696 Eh
Sum of electronic and thermal Energies -1160.469349 Eh
Sum of electronic and thermal Enthalpies -1160.468405 Eh
Sum of electronic and thermal Free Energies -1160.534512 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4023 -1.8657 -3.8690 7.7097

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.2332 -102.1893 -111.0038 12.5707 4.5486 0.1041

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