GENERAL INFO

Title: 000232643
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138978
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H12N2O4S
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: -1157.35047480 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9888 -1.7013 4.4009 5.1203

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.5193 -94.1183 -105.6718 -19.5213 -6.3581 -0.9910

JOB |

Energies

Energy Value Units
SCF Done: -1157.35049013 Eh
Zero-point correction 0.205070 Eh
Thermal correction to Energy 0.222165 Eh
Thermal correction to Enthalpy 0.223109 Eh
Thermal correction to Gibbs Free Energy 0.156503 Eh
Sum of electronic and zero-point Energies -1157.145420 Eh
Sum of electronic and thermal Energies -1157.128325 Eh
Sum of electronic and thermal Enthalpies -1157.127381 Eh
Sum of electronic and thermal Free Energies -1157.193987 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7758 1.6673 -4.5038 5.1203

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.8426 -105.7927 -106.0562 22.4734 3.1667 -4.2133

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