GENERAL INFO

Title: 000067360
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41332
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 14 N 2 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: -1310.85265154 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7494 3.8253 0.1092 3.8996

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.0642 -111.9260 -128.7306 -26.2056 -6.4571 -0.7001

JOB |

Energies

Energy Value Units
SCF Done: -1310.85269176 Eh
Zero-point correction 0.252099 Eh
Thermal correction to Energy 0.272311 Eh
Thermal correction to Enthalpy 0.273255 Eh
Thermal correction to Gibbs Free Energy 0.203133 Eh
Sum of electronic and zero-point Energies -1310.600593 Eh
Sum of electronic and thermal Energies -1310.580381 Eh
Sum of electronic and thermal Enthalpies -1310.579437 Eh
Sum of electronic and thermal Free Energies -1310.649559 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6722 3.8131 -0.4661 3.8998

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.0804 -113.4176 -128.3122 -25.1927 -0.0716 -4.6921

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