GENERAL INFO

Title: 000060490
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45542
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -1083.40795758 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7494 -1.0560 2.9398 3.5802

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.4902 -94.9182 -103.3225 0.2877 -11.9349 8.6008

JOB |

Energies

Energy Value Units
SCF Done: -1083.40798483 Eh
Zero-point correction 0.213419 Eh
Thermal correction to Energy 0.228534 Eh
Thermal correction to Enthalpy 0.229478 Eh
Thermal correction to Gibbs Free Energy 0.170682 Eh
Sum of electronic and zero-point Energies -1083.194566 Eh
Sum of electronic and thermal Energies -1083.179451 Eh
Sum of electronic and thermal Enthalpies -1083.178507 Eh
Sum of electronic and thermal Free Energies -1083.237303 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7915 -0.1047 3.0972 3.5795

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.2586 -90.2464 -107.7938 -4.2013 11.0252 -3.1676

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