GENERAL INFO

Title: 000068517
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43432
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 12 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: -1121.29236622 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6097 5.7376 0.2937 6.3101

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4338 -126.1426 -99.1987 3.9422 -4.7560 -4.7611

JOB |

Energies

Energy Value Units
SCF Done: -1121.29231067 Eh
Zero-point correction 0.214343 Eh
Thermal correction to Energy 0.231232 Eh
Thermal correction to Enthalpy 0.232177 Eh
Thermal correction to Gibbs Free Energy 0.167802 Eh
Sum of electronic and zero-point Energies -1121.077968 Eh
Sum of electronic and thermal Energies -1121.061078 Eh
Sum of electronic and thermal Enthalpies -1121.060134 Eh
Sum of electronic and thermal Free Energies -1121.124509 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0670 -5.3518 -2.6277 6.3102

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.3740 -116.5100 -106.5841 -1.8506 4.7413 -12.4782

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