GENERAL INFO

Title: 000081439
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49985
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 13 N 1 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: -1218.49342170 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5655 -5.7640 0.9919 5.8760

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.1548 -131.9678 -113.5954 -10.2111 -6.0662 -1.0204

JOB |

Energies

Energy Value Units
SCF Done: -1218.49341000 Eh
Zero-point correction 0.237358 Eh
Thermal correction to Energy 0.255705 Eh
Thermal correction to Enthalpy 0.256650 Eh
Thermal correction to Gibbs Free Energy 0.187748 Eh
Sum of electronic and zero-point Energies -1218.256052 Eh
Sum of electronic and thermal Energies -1218.237705 Eh
Sum of electronic and thermal Enthalpies -1218.236760 Eh
Sum of electronic and thermal Free Energies -1218.305662 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5154 -4.8945 3.2102 5.8760

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.4663 -129.1220 -116.3150 -10.2455 -1.3125 5.7799

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