GENERAL INFO

Title: 000234311
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136024
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H15N3O3S
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: -1252.89545881 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5582 0.4552 6.5438 8.5978

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.9257 -125.5532 -129.6202 8.0783 11.1980 5.0570

JOB |

Energies

Energy Value Units
SCF Done: -1252.89547646 Eh
Zero-point correction 0.255658 Eh
Thermal correction to Energy 0.274929 Eh
Thermal correction to Enthalpy 0.275873 Eh
Thermal correction to Gibbs Free Energy 0.204456 Eh
Sum of electronic and zero-point Energies -1252.639819 Eh
Sum of electronic and thermal Energies -1252.620547 Eh
Sum of electronic and thermal Enthalpies -1252.619603 Eh
Sum of electronic and thermal Free Energies -1252.691020 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2662 6.5496 -1.8137 8.5976

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.1488 -116.9838 -127.1201 -6.3855 -7.0530 4.8821

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