GENERAL INFO

Title: 000227832
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142865
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H14N2O4S
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: -1196.69946342 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8629 4.3384 0.0063 4.7215

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.9449 -117.9685 -115.6817 2.1396 1.1242 -1.9023

JOB |

Energies

Energy Value Units
SCF Done: -1196.69939271 Eh
Zero-point correction 0.235061 Eh
Thermal correction to Energy 0.253528 Eh
Thermal correction to Enthalpy 0.254472 Eh
Thermal correction to Gibbs Free Energy 0.185025 Eh
Sum of electronic and zero-point Energies -1196.464331 Eh
Sum of electronic and thermal Energies -1196.445864 Eh
Sum of electronic and thermal Enthalpies -1196.444920 Eh
Sum of electronic and thermal Free Energies -1196.514367 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7157 -3.2746 -2.9369 4.7215

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.3328 -117.1163 -114.4719 5.1296 -4.2784 -1.0290

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