GENERAL INFO

Title: 000164865
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104110
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 12 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: -1707.84855560 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3169 -1.4774 -0.2423 1.5303

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.8934 -146.9357 -143.9203 -8.3722 3.6250 1.5628

JOB |

Energies

Energy Value Units
SCF Done: -1707.84856705 Eh
Zero-point correction 0.237260 Eh
Thermal correction to Energy 0.255605 Eh
Thermal correction to Enthalpy 0.256550 Eh
Thermal correction to Gibbs Free Energy 0.192097 Eh
Sum of electronic and zero-point Energies -1707.611307 Eh
Sum of electronic and thermal Energies -1707.592962 Eh
Sum of electronic and thermal Enthalpies -1707.592017 Eh
Sum of electronic and thermal Free Energies -1707.656470 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3674 -1.4772 0.1529 1.5298

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.6428 -146.2142 -144.1883 9.3524 4.0156 -1.3734

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