GENERAL INFO

Title: 000134106
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67959
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 18 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: -1351.43932285 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8931 -6.2955 5.9180 9.1119

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.1439 -130.2910 -134.3452 -5.5941 12.4786 -4.8120

JOB |

Energies

Energy Value Units
SCF Done: -1351.43928921 Eh
Zero-point correction 0.301206 Eh
Thermal correction to Energy 0.324238 Eh
Thermal correction to Enthalpy 0.325183 Eh
Thermal correction to Gibbs Free Energy 0.244743 Eh
Sum of electronic and zero-point Energies -1351.138083 Eh
Sum of electronic and thermal Energies -1351.115051 Eh
Sum of electronic and thermal Enthalpies -1351.114107 Eh
Sum of electronic and thermal Free Energies -1351.194546 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0785 -5.7210 -5.8018 9.1118

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.3213 -129.7183 -135.6215 7.3700 13.6831 3.3010

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