GENERAL INFO

Title: 000158863
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96806
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 11 N 3 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: -1022.22404040 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9967 -4.0800 0.4024 5.0782

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.9513 -100.7846 -90.0454 -10.4205 -2.6105 1.7340

JOB |

Energies

Energy Value Units
SCF Done: -1022.22403268 Eh
Zero-point correction 0.179151 Eh
Thermal correction to Energy 0.194052 Eh
Thermal correction to Enthalpy 0.194996 Eh
Thermal correction to Gibbs Free Energy 0.136319 Eh
Sum of electronic and zero-point Energies -1022.044882 Eh
Sum of electronic and thermal Energies -1022.029981 Eh
Sum of electronic and thermal Enthalpies -1022.029036 Eh
Sum of electronic and thermal Free Energies -1022.087713 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0598 4.0408 -0.3123 5.0782

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.2702 -100.1088 -89.9477 10.3010 2.0779 0.5049

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