GENERAL INFO

Title: 000068340
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43574
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 9 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: -906.856031163 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0339 -2.6807 0.2175 4.8483

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.2279 -64.2658 -70.3448 1.7010 -5.3967 -1.2508

JOB |

Energies

Energy Value Units
SCF Done: -906.856039535 Eh
Zero-point correction 0.139311 Eh
Thermal correction to Energy 0.152225 Eh
Thermal correction to Enthalpy 0.153169 Eh
Thermal correction to Gibbs Free Energy 0.098645 Eh
Sum of electronic and zero-point Energies -906.716728 Eh
Sum of electronic and thermal Energies -906.703814 Eh
Sum of electronic and thermal Enthalpies -906.702870 Eh
Sum of electronic and thermal Free Energies -906.757394 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0100 -2.7149 0.2281 4.8480

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.1251 -64.4198 -70.7776 -2.5135 -4.4941 0.0298

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