GENERAL INFO

Title: 000003477
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1929
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 14 N 2 O 4 S 2
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: -1708.98618311 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6192 -3.0000 -0.7992 3.5015

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.0475 -155.4882 -142.1178 -8.6787 9.6039 -1.4408

JOB |

Energies

Energy Value Units
SCF Done: -1708.98619536 Eh
Zero-point correction 0.258276 Eh
Thermal correction to Energy 0.277523 Eh
Thermal correction to Enthalpy 0.278467 Eh
Thermal correction to Gibbs Free Energy 0.212099 Eh
Sum of electronic and zero-point Energies -1708.727919 Eh
Sum of electronic and thermal Energies -1708.708673 Eh
Sum of electronic and thermal Enthalpies -1708.707728 Eh
Sum of electronic and thermal Free Energies -1708.774096 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4257 -2.9602 -1.2090 3.5011

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.1564 -155.6435 -140.8823 -8.5340 10.3144 -2.5205

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