GENERAL INFO

Title: 000154016
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97934
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 10 N 2 O 3 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: -1271.47010261 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6922 -5.9660 -1.1893 8.3312

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.4321 -128.8415 -124.3797 -17.0023 -0.0913 -3.4646

JOB |

Energies

Energy Value Units
SCF Done: -1271.47008732 Eh
Zero-point correction 0.212846 Eh
Thermal correction to Energy 0.229288 Eh
Thermal correction to Enthalpy 0.230232 Eh
Thermal correction to Gibbs Free Energy 0.168058 Eh
Sum of electronic and zero-point Energies -1271.257242 Eh
Sum of electronic and thermal Energies -1271.240799 Eh
Sum of electronic and thermal Enthalpies -1271.239855 Eh
Sum of electronic and thermal Free Energies -1271.302029 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8022 5.8000 -1.4508 8.3313

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.1500 -127.5690 -124.6491 -16.3010 0.6480 3.4385

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