GENERAL INFO

Title: 000149901
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80887
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 13 N 3 O 4 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: -1364.95484925 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1898 -1.8642 2.7926 5.3692

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.2580 -133.4276 -130.7134 -24.0545 -2.0442 9.2302

JOB |

Energies

Energy Value Units
SCF Done: -1364.95486459 Eh
Zero-point correction 0.245253 Eh
Thermal correction to Energy 0.265098 Eh
Thermal correction to Enthalpy 0.266042 Eh
Thermal correction to Gibbs Free Energy 0.193707 Eh
Sum of electronic and zero-point Energies -1364.709612 Eh
Sum of electronic and thermal Energies -1364.689767 Eh
Sum of electronic and thermal Enthalpies -1364.688823 Eh
Sum of electronic and thermal Free Energies -1364.761158 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5911 -1.9142 -3.5023 5.3690

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.6569 -136.2525 -135.0978 15.5907 -3.2382 -11.1892

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