GENERAL INFO

Title: 000039602
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26192
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 18 N 4 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: -1423.78851222 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9075 3.4432 -0.9592 3.6877

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.9976 -128.8970 -146.2159 13.6879 -13.6457 0.7201

JOB |

Energies

Energy Value Units
SCF Done: -1423.78852334 Eh
Zero-point correction 0.316348 Eh
Thermal correction to Energy 0.339649 Eh
Thermal correction to Enthalpy 0.340593 Eh
Thermal correction to Gibbs Free Energy 0.261847 Eh
Sum of electronic and zero-point Energies -1423.472175 Eh
Sum of electronic and thermal Energies -1423.448875 Eh
Sum of electronic and thermal Enthalpies -1423.447931 Eh
Sum of electronic and thermal Free Energies -1423.526677 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0947 3.5018 0.3635 3.6869

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.4059 -130.3494 -147.2717 -14.4977 -9.9897 -4.4936

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