GENERAL INFO

Title: 000011257
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7361
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 14 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: -1273.80432061 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0706 -7.6435 5.1376 9.2100

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4381 -136.9584 -118.5441 27.5982 15.4128 1.2207

JOB |

Energies

Energy Value Units
SCF Done: -1273.80430117 Eh
Zero-point correction 0.255268 Eh
Thermal correction to Energy 0.274826 Eh
Thermal correction to Enthalpy 0.275771 Eh
Thermal correction to Gibbs Free Energy 0.205004 Eh
Sum of electronic and zero-point Energies -1273.549034 Eh
Sum of electronic and thermal Energies -1273.529475 Eh
Sum of electronic and thermal Enthalpies -1273.528531 Eh
Sum of electronic and thermal Free Energies -1273.599298 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2238 7.6299 -5.1537 9.2101

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.0666 -134.9586 -118.7506 -28.1586 -15.2774 0.9034

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