GENERAL INFO

Title: 000016372
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10737
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 8 N 2 O 3 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: -889.786872767 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1686 0.3769 -3.3234 4.6073

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.6933 -63.1151 -77.4619 -3.4411 2.1413 1.2579

JOB |

Energies

Energy Value Units
SCF Done: -889.786841709 Eh
Zero-point correction 0.129378 Eh
Thermal correction to Energy 0.141281 Eh
Thermal correction to Enthalpy 0.142225 Eh
Thermal correction to Gibbs Free Energy 0.089877 Eh
Sum of electronic and zero-point Energies -889.657463 Eh
Sum of electronic and thermal Energies -889.645560 Eh
Sum of electronic and thermal Enthalpies -889.644616 Eh
Sum of electronic and thermal Free Energies -889.696965 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4602 -2.3618 1.9173 4.6073

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.2149 -70.5885 -67.8945 0.4860 4.2945 6.7239

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