GENERAL INFO

Title: 000088976
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56152
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -1273.99302286 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1058 3.7480 4.4356 7.7325

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.1501 -141.5420 -114.3276 9.1636 -16.8879 -1.8057

JOB |

Energies

Energy Value Units
SCF Done: -1273.99286727 Eh
Zero-point correction 0.270627 Eh
Thermal correction to Energy 0.289871 Eh
Thermal correction to Enthalpy 0.290815 Eh
Thermal correction to Gibbs Free Energy 0.220896 Eh
Sum of electronic and zero-point Energies -1273.722240 Eh
Sum of electronic and thermal Energies -1273.702996 Eh
Sum of electronic and thermal Enthalpies -1273.702052 Eh
Sum of electronic and thermal Free Energies -1273.771972 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0551 3.4031 -4.7605 7.7329

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.3559 -140.9846 -114.9388 -9.4203 -16.7260 3.8299

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