GENERAL INFO

Title: 000089114
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56027
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -1272.79530767 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.4825 3.4149 -3.1428 10.5573

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.1100 -127.3402 -124.9406 -3.4571 10.7234 -8.2876

JOB |

Energies

Energy Value Units
SCF Done: -1272.79529875 Eh
Zero-point correction 0.245989 Eh
Thermal correction to Energy 0.264893 Eh
Thermal correction to Enthalpy 0.265837 Eh
Thermal correction to Gibbs Free Energy 0.197033 Eh
Sum of electronic and zero-point Energies -1272.549310 Eh
Sum of electronic and thermal Energies -1272.530406 Eh
Sum of electronic and thermal Enthalpies -1272.529461 Eh
Sum of electronic and thermal Free Energies -1272.598265 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.4040 -2.4424 4.1305 10.5575

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.2358 -132.2181 -121.2786 -0.5314 -10.8069 -5.4081

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