GENERAL INFO

Title: 000065077
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38685
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -1122.49513956 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4230 0.3781 3.1506 7.1641

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.8442 -99.7954 -108.6320 4.1960 -12.6520 -0.4185

JOB |

Energies

Energy Value Units
SCF Done: -1122.49516093 Eh
Zero-point correction 0.238701 Eh
Thermal correction to Energy 0.255750 Eh
Thermal correction to Enthalpy 0.256695 Eh
Thermal correction to Gibbs Free Energy 0.194448 Eh
Sum of electronic and zero-point Energies -1122.256460 Eh
Sum of electronic and thermal Energies -1122.239411 Eh
Sum of electronic and thermal Enthalpies -1122.238466 Eh
Sum of electronic and thermal Free Energies -1122.300713 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2301 0.8811 3.4245 7.1637

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.0731 -100.2550 -109.9786 2.0614 -12.3445 -1.9065

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