GENERAL INFO

Title: 000226556
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143906
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: -1157.61168268 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3536 2.8372 -2.5360 4.4744

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.1152 -66.9797 -109.5577 -1.8625 -5.6442 5.2104

JOB |

Energies

Energy Value Units
SCF Done: -1157.61165302 Eh
Zero-point correction 0.207431 Eh
Thermal correction to Energy 0.225381 Eh
Thermal correction to Enthalpy 0.226325 Eh
Thermal correction to Gibbs Free Energy 0.158823 Eh
Sum of electronic and zero-point Energies -1157.404222 Eh
Sum of electronic and thermal Energies -1157.386272 Eh
Sum of electronic and thermal Enthalpies -1157.385328 Eh
Sum of electronic and thermal Free Energies -1157.452830 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9951 1.8413 -2.7672 4.4742

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.8131 -69.5456 -107.4659 -5.9020 -6.0075 -3.4434

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