GENERAL INFO

Title: 000175089
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107216
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 16 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: -1312.18671463 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1554 -6.2111 6.0940 9.2559

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.1631 -121.8357 -127.8873 -4.5946 10.9542 -4.7208

JOB |

Energies

Energy Value Units
SCF Done: -1312.18670867 Eh
Zero-point correction 0.273870 Eh
Thermal correction to Energy 0.295449 Eh
Thermal correction to Enthalpy 0.296393 Eh
Thermal correction to Gibbs Free Energy 0.218919 Eh
Sum of electronic and zero-point Energies -1311.912839 Eh
Sum of electronic and thermal Energies -1311.891260 Eh
Sum of electronic and thermal Enthalpies -1311.890315 Eh
Sum of electronic and thermal Free Energies -1311.967790 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6125 5.6311 -5.7173 9.2559

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.7413 -121.8587 -129.4032 7.4082 -12.0385 -2.7294

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