GENERAL INFO

Title: 000295694
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186875
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H17N3O3S
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: -1368.47910522 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6239 4.3669 0.4088 4.6770

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.5999 -127.7229 -139.7172 11.0228 0.9186 0.8010

JOB |

Energies

Energy Value Units
SCF Done: -1368.47914166 Eh
Zero-point correction 0.299861 Eh
Thermal correction to Energy 0.321920 Eh
Thermal correction to Enthalpy 0.322865 Eh
Thermal correction to Gibbs Free Energy 0.246713 Eh
Sum of electronic and zero-point Energies -1368.179281 Eh
Sum of electronic and thermal Energies -1368.157221 Eh
Sum of electronic and thermal Enthalpies -1368.156277 Eh
Sum of electronic and thermal Free Energies -1368.232428 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3931 -4.4647 0.0154 4.6771

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.2199 -127.0801 -139.7629 9.5744 0.0821 -0.1152

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